J-Aggregates of Amphiphilic Cyanine Dyes for Dye-Sensitized Solar Cells: A Combination between Computational Chemistry and Experimental Device Physics

Figure 5

TiO₂ single molecule charge distributions in frontiers orbitals. The molecular orbitals were calculated at the TDDFT-B3LYP/6-31G+(d,p) level of theory. The upper plots present HOMO. (a) TiO₂ HOMO 3D surface representing charge density. (b) TiO₂ HOMO surface superimposed on the 2D contour of charge density and the lower plots present surface of LUMO. (c) TiO₂ LUMO 3D surface representing charge density. (d) TiO₂ LUMO surface superimposed on the 2D contour of charge density. Shown are the contour surfaces of orbital amplitude 0.02 (red) and −0.02 (green).

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(b)

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